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{
"id": "jvasp-63271",
"created_at": "2022-09-04T14:36:02.776245Z",
"updated_at": "2022-09-04T14:36:02.776273Z",
"structure_string": "K3 Au3 C6 N6\n1.0\n9.230581 -3.538171 0.107349\n9.230581 3.538171 0.107349\n7.805051 0.000000 6.067536\nK Au C N\n3 3 6 6\ndirect\n0.657164 0.657164 0.657165 K\n0.342836 0.342836 0.342836 K\n0.000000 0.000000 0.000000 K\n-0.000000 -0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.978345 0.166634 0.562067 C\n0.562066 0.978345 0.166635 C\n0.437933 0.021654 0.833366 C\n0.021655 0.833365 0.437934 C\n0.833365 0.437934 0.021655 C\n0.166634 0.562066 0.978346 C\n0.967735 0.263444 0.598931 N\n0.736556 0.401069 0.032265 N\n0.032265 0.736556 0.401070 N\n0.401069 0.032265 0.736557 N\n0.263443 0.598930 0.967736 N\n0.598930 0.967735 0.263444 N\n",
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{
"id": "jvasp-60893",
"created_at": "2022-09-04T14:35:48.776417Z",
"updated_at": "2022-09-04T14:35:48.776438Z",
"structure_string": "K4 Na2 Al2 P4\n1.0\n-3.150559 3.287059 7.287572\n3.150559 -3.287059 7.287572\n3.150559 3.287059 -7.287572\nK Na Al P\n4 2 2 4\ndirect\n0.442063 0.677006 0.765057 K\n0.557937 0.322994 0.234943 K\n0.088052 0.822994 0.265057 K\n0.911948 0.177006 0.734943 K\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.292303 0.093086 0.199216 P\n0.707697 0.906914 0.800784 P\n0.106130 0.406914 0.699216 P\n0.893870 0.593086 0.300784 P\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.039750562608027805,
"volume": 301.8825197099612,
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"formula_anonymous": "ABC2D2",
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"spacegroup": 72
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{
"id": "jvasp-93516",
"created_at": "2022-09-04T14:35:50.842036Z",
"updated_at": "2022-09-04T14:35:50.842054Z",
"structure_string": "Mo1 W1 Se2 S2\n1.0\n3.259055 0.000058 -0.001054\n-1.629486 2.822449 -0.000097\n0.005845 0.000186 12.969055\nMo W Se S\n1 1 2 2\ndirect\n0.666060 0.333855 0.550921 Mo\n0.333940 0.666147 0.050948 W\n0.667279 0.332676 0.919223 Se\n0.667279 0.332947 0.182672 Se\n0.332715 0.667313 0.670116 S\n0.332728 0.667067 0.431724 S\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.985139214750719,
"density_atomic": 0.05029451199883822,
"volume": 119.29731021425553,
"volume_molar": 11.973753239993876,
"formula_full": "Mo1 W1 Se2 S2",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-111928",
"created_at": "2022-09-04T14:38:39.466683Z",
"updated_at": "2022-09-04T14:38:39.466703Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.119867 0.052607 -0.710409\n-2.524027 4.345889 0.289626\n0.016098 -0.144703 9.676202\nLi Mn O F\n8 4 8 4\ndirect\n0.187087 0.862800 0.506230 Li\n-0.000000 0.500000 0.000000 Li\n0.064494 0.138932 0.251812 Li\n0.678077 0.875864 0.992157 Li\n0.500000 0.500000 0.500000 Li\n0.321924 0.124139 0.007843 Li\n0.935506 0.861069 0.748188 Li\n0.812914 0.137201 0.493770 Li\n0.577354 0.155712 0.750453 Mn\n0.751411 0.491519 0.249352 Mn\n0.248590 0.508482 0.750648 Mn\n0.422647 0.844290 0.249547 Mn\n0.057768 0.805436 0.148232 O\n0.289929 0.818208 0.872579 O\n0.521872 0.828556 0.635538 O\n0.254610 0.195528 0.643822 O\n0.745391 0.804473 0.356178 O\n0.478129 0.171445 0.364462 O\n0.710072 0.181794 0.127422 O\n0.942233 0.194566 0.851768 O\n0.352444 0.487617 0.118418 F\n0.124043 0.468635 0.389665 F\n0.647557 0.512385 0.881582 F\n0.875958 0.531366 0.610335 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.6744476796343113,
"density_atomic": 0.1108089602227746,
"volume": 216.58898298250858,
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "jvasp-29097",
"created_at": "2022-09-04T14:38:34.839917Z",
"updated_at": "2022-09-04T14:38:34.839943Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.451571 0.000000 0.000000\n-1.725785 2.989154 -0.000026\n0.000000 -0.000339 38.803108\nTe Mo W Se\n4 2 2 4\ndirect\n0.666642 0.333284 0.046363 Te\n0.666642 0.333283 0.421526 Te\n0.666644 0.333288 0.141790 Te\n0.666645 0.333291 0.517708 Te\n0.333307 0.666615 0.093921 Mo\n0.666679 0.333361 0.281878 Mo\n0.333311 0.666624 0.469715 W\n0.666698 0.333398 0.657564 W\n0.333348 0.666698 0.323829 Se\n0.333360 0.666724 0.699512 Se\n0.333348 0.666701 0.239695 Se\n0.333361 0.666725 0.615247 Se\n",
"nsites": 12,
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"elements": [
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"W",
"Se"
],
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"density_atomic": 0.029974340181964647,
"volume": 400.3424237915441,
"volume_molar": 20.09098690226876,
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
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{
"id": "jvasp-103397",
"created_at": "2022-09-04T14:38:39.807912Z",
"updated_at": "2022-09-04T14:38:39.807934Z",
"structure_string": "Y1 Mg1 Co2 Ni2\n1.0\n4.311144 0.054279 -2.460965\n-1.384512 4.003955 -2.587804\n0.007039 -0.054279 4.964097\nY Mg Co Ni\n1 1 2 2\ndirect\n0.998914 0.998916 0.000002 Y\n0.255172 0.755172 0.500002 Mg\n0.623471 0.873322 0.249852 Co\n0.623471 0.373621 0.750151 Co\n0.128213 0.374487 0.753728 Ni\n0.620760 0.374487 0.246275 Ni\n",
"nsites": 6,
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"Ni"
],
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"density": 6.780440817771908,
"density_atomic": 0.07030757440609864,
"volume": 85.33931159883034,
"volume_molar": 8.565422446827617,
"formula_full": "Y1 Mg1 Co2 Ni2",
"formula_reduced": "YMg(CoNi)2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.9293418500000004,
"spacegroup": 44
},
{
"id": "jvasp-29165",
"created_at": "2022-09-04T14:38:34.561412Z",
"updated_at": "2022-09-04T14:38:34.561439Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.258384 -0.000023 -0.000446\n-1.629180 2.821858 0.002103\n0.003424 -0.016448 25.723006\nMo W Se S\n2 2 4 4\ndirect\n0.332368 0.665800 0.996272 Mo\n0.333876 0.667121 0.505096 Mo\n0.666551 0.333440 0.255503 W\n0.667195 0.333639 0.746048 W\n0.333224 0.666769 0.321912 Se\n0.665721 0.332491 0.930272 Se\n0.665693 0.332447 0.062284 Se\n0.333218 0.666780 0.189074 Se\n0.333841 0.666935 0.806446 S\n0.667212 0.333804 0.444992 S\n0.667204 0.333773 0.565176 S\n0.333885 0.667009 0.685674 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
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],
"chemical_system": "Mo-S-Se-W",
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"density_atomic": 0.05073687141306567,
"volume": 236.5143862006001,
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"formula_full": "Mo2 W2 Se4 S4",
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{
"id": "jvasp-110210",
"created_at": "2022-09-04T14:38:18.782403Z",
"updated_at": "2022-09-04T14:38:18.782431Z",
"structure_string": "Mn2 Sb2 Pt1 Au1\n1.0\n4.295295 0.003718 6.509067\n1.956853 3.823650 6.509067\n0.006073 0.003718 7.798556\nMn Sb Pt Au\n2 2 1 1\ndirect\n0.747133 0.747135 0.747135 Mn\n0.252361 0.252362 0.252362 Mn\n0.997114 0.997116 0.997116 Sb\n0.503519 0.503520 0.503520 Sb\n0.626038 0.626039 0.626039 Pt\n0.123830 0.123830 0.123830 Au\n",
"nsites": 6,
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],
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"density_atomic": 0.04694216770680006,
"volume": 127.81684981988673,
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"formula_full": "Mn2 Sb2 Pt1 Au1",
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},
{
"id": "jvasp-45248",
"created_at": "2022-09-04T14:38:09.268957Z",
"updated_at": "2022-09-04T14:38:09.268972Z",
"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
"nsites": 24,
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"density_atomic": 0.07167820654330373,
"volume": 334.82980612106445,
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{
"id": "jvasp-47436",
"created_at": "2022-09-04T14:38:08.380694Z",
"updated_at": "2022-09-04T14:38:08.380713Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.169110 0.000000 0.122195\n-2.584555 4.366385 -0.061098\n-1.502272 0.000000 9.552390\nLi Mn O F\n8 4 8 4\ndirect\n0.195124 0.870368 0.507405 Li\n0.000001 0.500001 -0.000000 Li\n0.069083 0.138167 0.250000 Li\n0.675245 0.870368 0.992595 Li\n0.500001 0.500001 0.500000 Li\n0.324757 0.129633 0.007405 Li\n0.930919 0.861834 0.750000 Li\n0.804878 0.129633 0.492595 Li\n0.579207 0.158413 0.750000 Mn\n0.744514 0.489027 0.250000 Mn\n0.255488 0.510974 0.750000 Mn\n0.420795 0.841588 0.250000 Mn\n0.059833 0.803639 0.146796 O\n0.298632 0.824900 0.868862 O\n0.526270 0.824900 0.631138 O\n0.256194 0.196362 0.646796 O\n0.743808 0.803639 0.353204 O\n0.473732 0.175101 0.368862 O\n0.701370 0.175101 0.131139 O\n0.940169 0.196362 0.853204 O\n0.347298 0.474620 0.114076 F\n0.127323 0.474620 0.385924 F\n0.652704 0.525381 0.885925 F\n0.872679 0.525381 0.614076 F\n",
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "jvasp-12390",
"created_at": "2022-09-04T14:38:14.000470Z",
"updated_at": "2022-09-04T14:38:14.000496Z",
"structure_string": "K4 Na2 In2 P4\n1.0\n6.155904 0.000000 -2.500948\n-1.013282 6.031330 -2.494120\n0.002846 0.036954 8.833635\nK Na In P\n4 2 2 4\ndirect\n0.823211 0.060988 0.646422 K\n0.176790 0.939011 0.353578 K\n0.676789 0.414567 0.353578 K\n0.323211 0.585433 0.646422 K\n0.750000 0.000000 -0.000000 Na\n0.250000 0.000000 -0.000000 Na\n0.250000 0.500000 -0.000000 In\n0.750000 0.500000 -0.000000 In\n0.601144 0.819750 0.202289 P\n0.398856 0.180250 0.797712 P\n0.898856 0.617461 0.797711 P\n0.101145 0.382538 0.202289 P\n",
"nsites": 12,
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"elements": [
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],
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"volume": 328.6817008575859,
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"formula_full": "K4 Na2 In2 P4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 72
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{
"id": "jvasp-44431",
"created_at": "2022-09-04T14:38:08.390322Z",
"updated_at": "2022-09-04T14:38:08.390349Z",
"structure_string": "Li2 V2 O4 F4\n1.0\n0.000000 6.173093 0.075799\n3.487795 0.000000 0.000000\n0.000000 -2.343251 -6.184668\nLi V O F\n2 2 4 4\ndirect\n0.339336 0.759817 0.802693 Li\n0.660663 0.259816 0.197308 Li\n0.154448 0.758954 0.236699 V\n0.845551 0.258954 0.763302 V\n0.101207 0.260007 0.152828 O\n0.313097 0.759009 0.492066 O\n0.686903 0.259008 0.507935 O\n0.898793 0.760008 0.847172 O\n0.143030 0.260508 0.741825 F\n0.605542 0.260713 0.885244 F\n0.394458 0.760714 0.114757 F\n0.856969 0.760508 0.258175 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.204278746243381,
"density_atomic": 0.09053911507164354,
"volume": 132.5394001311412,
"volume_molar": 6.651424365297457,
"formula_full": "Li2 V2 O4 F4",
"formula_reduced": "LiV(OF)2",
"formula_anonymous": "ABC2D2",
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}
]
}